5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate

C27H34O3 — CID 102431261

IUPAC5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCOc1ccc(/C=C/c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C27H34O3/c1-4-5-9-23-10-12-24(13-11-23)14-15-25-16-18-26(19-17-25)29-20-7-6-8-21-30-27(28)22(2)3/h10-19H,2,4-9,20-21H2,1,3H3/b15-14+
InChIKeyLXKCGNCBVJFSQW-CCEZHUSRSA-N
MW406.57 g/mol
LogP6.87
Rot. Bonds13

About 5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate

5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate (PubChem CID 102431261) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is 5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate
PubChem CID102431261
Molecular FormulaC27H34O3
Molecular Weight406.57 g/mol
Exact Mass406.25
IUPAC Name5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCOc1ccc(/C=C/c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C27H34O3/c1-4-5-9-23-10-12-24(13-11-23)14-15-25-16-18-26(19-17-25)29-20-7-6-8-21-30-27(28)22(2)3/h10-19H,2,4-9,20-21H2,1,3H3/b15-14+
InChIKeyLXKCGNCBVJFSQW-CCEZHUSRSA-N
XLogP6.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 102431259
6-[4-(3-hexadecoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323709
2-[(E)-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 153307176
6-[4-(3-oxo-3-pentoxyprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323026
2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 12637024
2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 100958381
11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate
CID 54394617
[4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate
CID 70290865
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
6-[4-[(4-pentoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101248287
6-[4-[4-[6-[4-[(E)-2-pyridin-2-ylethenyl]phenoxy]hexoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101112542
6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 100959401

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate?
The IUPAC name of 5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate (CID 102431261) is 5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate.
What is the SMILES notation for 5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate?
The canonical SMILES for 5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCOc1ccc(/C=C/c2ccc(CCCC)cc2)cc1.
What is the InChIKey of 5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate?
The InChIKey is LXKCGNCBVJFSQW-CCEZHUSRSA-N. The full InChI is InChI=1S/C27H34O3/c1-4-5-9-23-10-12-24(13-11-23)14-15-25-16-18-26(19-17-25)29-20-7-6-8-21-30-27(28)22(2)3/h10-19H,2,4-9,20-21H2,1,3H3/b15-14+.
What are the key properties of 5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate?
5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate has a molecular weight of 406.57 g/mol, XLogP of 6.87, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate is sourced from PubChem (CID 102431261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).